Fluorine in PDB 3o1g: Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group.

All present enzymatic activity of Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group.:
3.4.22.38;

The structure of Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group., PDB code: 3o1g was solved by X.Fradera, M.Van Zeeland, J.C.M.Uitdehaag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.00 / 1.65
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.504, 62.504, 113.478, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19.8

The binding sites of Fluorine atom in the Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group. (pdb code 3o1g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group., PDB code: 3o1g:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:F218 b:24.3 occ:1.00 F19 A:O75218 0.0 24.3 1.0 C18 A:O75218 1.3 22.1 1.0 F21 A:O75218 2.1 25.1 1.0 F20 A:O75218 2.1 22.4 1.0 C16 A:O75218 2.3 21.2 1.0 C17 A:O75218 2.8 20.8 1.0 C15 A:O75218 3.4 20.9 1.0 CB A:ALA163 3.7 10.3 1.0 CB A:ALA134 3.7 10.4 1.0 O A:GLY66 3.8 15.3 1.0 O A:HOH307 4.0 24.3 1.0 C A:HIS162 4.0 10.7 1.0 N A:ALA163 4.0 10.0 1.0 O A:HIS162 4.0 11.5 1.0 CA A:ALA163 4.1 9.0 1.0 SD A:MET68 4.1 15.8 1.0 C12 A:O75218 4.2 20.1 1.0 N A:HIS162 4.5 11.8 1.0 C14 A:O75218 4.6 21.1 1.0 CA A:ALA134 4.7 9.8 1.0 CA A:HIS162 4.7 11.2 1.0 CE A:MET68 4.7 14.7 1.0 CD2 A:TYR67 4.9 18.2 1.0 C13 A:O75218 4.9 21.6 1.0 N2 A:O75218 5.0 18.0 1.0 C A:ASN161 5.0 12.5 1.0

Fluorine binding site 2 out of 3 in the Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:F218 b:22.4 occ:1.00 F20 A:O75218 0.0 22.4 1.0 C18 A:O75218 1.3 22.1 1.0 F21 A:O75218 2.1 25.1 1.0 F19 A:O75218 2.1 24.3 1.0 C16 A:O75218 2.3 21.2 1.0 C15 A:O75218 2.7 20.9 1.0 CD2 A:LEU209 3.6 15.5 1.0 CB A:ALA134 3.6 10.4 1.0 C17 A:O75218 3.6 20.8 1.0 CE2 A:TYR67 3.7 19.7 1.0 CD2 A:TYR67 3.9 18.2 1.0 O A:HOH300 4.0 29.8 1.0 CB A:LEU160 4.1 14.9 1.0 O A:LEU160 4.1 16.0 1.0 C14 A:O75218 4.1 21.1 1.0 C A:LEU160 4.4 14.7 1.0 O A:GLY66 4.6 15.3 1.0 C12 A:O75218 4.7 20.1 1.0 CA A:LEU160 4.9 15.1 1.0 C13 A:O75218 4.9 21.6 1.0 CA A:ALA134 4.9 9.8 1.0 N A:ASN161 4.9 13.4 1.0 CG A:LEU209 5.0 14.7 1.0

Fluorine binding site 3 out of 3 in the Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cathepsin K Covalently Bound to A 2-Cyano Pyrimidine Inhibitor with A Benzyl P3 Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:F218 b:25.1 occ:1.00 F21 A:O75218 0.0 25.1 1.0 C18 A:O75218 1.3 22.1 1.0 F20 A:O75218 2.1 22.4 1.0 F19 A:O75218 2.1 24.3 1.0 C16 A:O75218 2.3 21.2 1.0 C17 A:O75218 2.9 20.8 1.0 N A:HIS162 3.2 11.8 1.0 CB A:ALA134 3.3 10.4 1.0 C A:LEU160 3.3 14.7 1.0 C15 A:O75218 3.3 20.9 1.0 N A:ASN161 3.3 13.4 1.0 O A:HIS162 3.4 11.5 1.0 O A:LEU160 3.4 16.0 1.0 C A:HIS162 3.6 10.7 1.0 C A:ASN161 3.7 12.5 1.0 CA A:ASN161 3.7 13.2 1.0 CB A:LEU160 3.7 14.9 1.0 CA A:HIS162 3.9 11.2 1.0 CA A:LEU160 4.0 15.1 1.0 C12 A:O75218 4.2 20.1 1.0 CA A:ALA134 4.2 9.8 1.0 N A:ALA163 4.3 10.0 1.0 O A:ILE135 4.4 10.2 1.0 N A:ILE135 4.5 10.2 1.0 C14 A:O75218 4.5 21.1 1.0 O A:ASN161 4.6 12.5 1.0 C A:ALA134 4.8 10.1 1.0 C13 A:O75218 4.9 21.6 1.0 CA A:ALA163 4.9 9.0 1.0 O A:HOH300 4.9 29.8 1.0

Z.Rankovic, J.Cai, J.Kerr, X.Fradera, J.Robinson, A.Mistry, W.Finlay, G.Mcgarry, F.Andrews, W.Caulfield, I.Cumming, M.Dempster, J.Waller, W.Arbuckle, M.Anderson, I.Martin, A.Mitchell, C.Long, M.Baugh, P.Westwood, E.Kinghorn, P.Jones, J.C.Uitdehaag, M.Van Zeeland, D.Potin, L.Saniere, A.Fouquet, F.Chevallier, H.Deronzier, C.Dorleans, E.Nicolai. Optimisation of 2-Cyano-Pyrimidine Inhibitors of Cathepsin K: Improving Selectivity Over Herg. Bioorg.Med.Chem.Lett. V. 20 6237 2010.
ISSN: ISSN 0960-894X
PubMed: 20843687
DOI: 10.1016/J.BMCL.2010.08.101